2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride

C13H21ClN8 — CID 45261920

IUPAC2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(C)cc(/C(C)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C13H20N8.ClH/c1-7-4-10(8(2)18-20-12(14)15)6-11(5-7)9(3)19-21-13(16)17;/h4-6H,1-3H3,(H4,14,15,20)(H4,16,17,21);1H/b18-8+,19-9+;
InChIKeyBKSGMYMXQNXZTJ-UABMTZNSSA-N
MW324.82 g/mol
LogP0.41
Rot. Bonds4

About 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride

2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride (PubChem CID 45261920) has the molecular formula C13H21ClN8 and a molecular weight of 324.82 g/mol. Its IUPAC name is 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride
PubChem CID45261920
Molecular FormulaC13H21ClN8
Molecular Weight324.82 g/mol
Exact Mass324.16
IUPAC Name2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(C)cc(/C(C)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C13H20N8.ClH/c1-7-4-10(8(2)18-20-12(14)15)6-11(5-7)9(3)19-21-13(16)17;/h4-6H,1-3H3,(H4,14,15,20)(H4,16,17,21);1H/b18-8+,19-9+;
InChIKeyBKSGMYMXQNXZTJ-UABMTZNSSA-N
XLogP0.41
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride (CID 45261920) is 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride is C/C(=N\N=C(N)N)c1cc(C)cc(/C(C)=N/N=C(N)N)c1.Cl.
What is the InChIKey of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride?
The InChIKey is BKSGMYMXQNXZTJ-UABMTZNSSA-N. The full InChI is InChI=1S/C13H20N8.ClH/c1-7-4-10(8(2)18-20-12(14)15)6-11(5-7)9(3)19-21-13(16)17;/h4-6H,1-3H3,(H4,14,15,20)(H4,16,17,21);1H/b18-8+,19-9+;.
What are the key properties of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride?
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride has a molecular weight of 324.82 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-methylphenyl]ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 45261920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).